(2S)-2-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-6-[[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoethyl]carbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid

C26H28N8O11S — CID 172951492

About (2S)-2-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-6-[[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoethyl]carbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid

(2S)-2-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-6-[[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoethyl]carbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid (PubChem CID 172951492) has the molecular formula C26H28N8O11S and a molecular weight of 660.62 g/mol. Its IUPAC name is (2S)-2-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-6-[[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoethyl]carbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-6-[[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoethyl]carbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
• PubChem CID: 172951492
• Molecular Formula: C26H28N8O11S
• Molecular Weight: 660.62 g/mol
• Exact Mass: 660.16
• IUPAC Name: (2S)-2-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-6-[[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoethyl]carbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
• SMILES: CC(C)(O/N=C(\C(=O)C[C@H]1CN2CC(C(=O)NCC(=O)NCc3cc(=O)c(O)c[nH]3)=C(C(=O)O)N2C1=O)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C26H28N8O11S/c1-26(2,24(43)44)45-32-19(14-10-46-25(27)31-14)16(36)3-11-8-33-9-13(20(23(41)42)34(33)22(11)40)21(39)30-7-18(38)29-5-12-4-15(35)17(37)6-28-12/h4,6,10-11,37H,3,5,7-9H2,1-2H3,(H2,27,31)(H,28,35)(H,29,38)(H,30,39)(H,41,42)(H,43,44)/b32-19-/t11-/m0/s1
• InChIKey: NYCPHJABGNBDAY-WQQFUMFESA-N
• XLogP: -1.88
• TPSA: 287.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.62
LogP ≤ 5	-1.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-6-[[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoethyl]carbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid?

The IUPAC name of (2S)-2-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-6-[[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoethyl]carbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid (CID 172951492) is (2S)-2-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-6-[[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoethyl]carbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid.

What is the SMILES notation for (2S)-2-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-6-[[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoethyl]carbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid?

The canonical SMILES for (2S)-2-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-6-[[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoethyl]carbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid is CC(C)(O/N=C(\C(=O)C[C@H]1CN2CC(C(=O)NCC(=O)NCc3cc(=O)c(O)c[nH]3)=C(C(=O)O)N2C1=O)c1csc(N)n1)C(=O)O.

What is the InChIKey of (2S)-2-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-6-[[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoethyl]carbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid?

The InChIKey is NYCPHJABGNBDAY-WQQFUMFESA-N. The full InChI is InChI=1S/C26H28N8O11S/c1-26(2,24(43)44)45-32-19(14-10-46-25(27)31-14)16(36)3-11-8-33-9-13(20(23(41)42)34(33)22(11)40)21(39)30-7-18(38)29-5-12-4-15(35)17(37)6-28-12/h4,6,10-11,37H,3,5,7-9H2,1-2H3,(H2,27,31)(H,28,35)(H,29,38)(H,30,39)(H,41,42)(H,43,44)/b32-19-/t11-/m0/s1.

What are the key properties of (2S)-2-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-6-[[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoethyl]carbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid?

(2S)-2-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-6-[[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoethyl]carbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid has a molecular weight of 660.62 g/mol, XLogP of -1.88, 13 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-6-[[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoethyl]carbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid is sourced from PubChem (CID 172951492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).